4-methyl-2-sulfanylidene-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carbonitrile

• ChemBase ID: 248229
• Molecular Formular: C10H10N2S
• Molecular Mass: 190.2648
• Monoisotopic Mass: 190.05646933
• SMILES: c1(c(=S)[nH]c2c(c1C)CCC2)C#N
• Canonical SMILES: N#Cc1c(=S)[nH]c2c(c1C)CCC2
• InChI: InChI=1S/C10H10N2S/c1-6-7-3-2-4-9(7)12-10(13)8(6)5-11/h2-4H2,1H3,(H,12,13)
• InChIKey: VQJXGYMFSRCMKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-sulfanylidene-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carbonitrile
• IUPAC Traditional name: 4-methyl-2-sulfanylidene-1H,5H,6H,7H-cyclopenta[b]pyridine-3-carbonitrile
• Synonyms: 4-methyl-2-thioxo-2,5,6,7-tetrahydro-1H-cyclopenta[b]pyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD06655519
• PubChem SID: 164304139
• PubChem CID: 4962081

CALCULATED PROPERTIES

• Acid pKa: 10.168339
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4661736
• LogD (pH = 7.4): 1.4655266
• Log P: 1.4661819
• Molar Refractivity: 58.1947 cm^3
• Polarizability: 21.636208 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.953

Product Information

• Purity: 95%